Information card for entry 4122901

Structure parameters

• Formula: C19 H16 B F2 N5
• Calculated formula: C19 H16 B F2 N5
• SMILES: F[B]1(F)N(=Nc2ccc(N(C)C)cc2)=C(C#N)c2[n]1c1c(cc2)cccc1
• Title of publication: Near-infrared light activated azo-BF2 switches.
• Authors of publication: Yang, Yin; Hughes, Russell P.; Aprahamian, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 38
• Pages of publication: 13190 - 13193
• a: 17.6056 ± 0.0013 Å
• b: 13.5354 ± 0.001 Å
• c: 7.3372 ± 0.0005 Å
• α: 90°
• β: 100.304 ± 0.001°
• γ: 90°
• Cell volume: 1720.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No